[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 4-(2-methylbutanoyloxy)benzoate

C16H16F6O5 — CID 147854880

IUPAC[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 4-(2-methylbutanoyloxy)benzoate
SMILESCCC(C)C(=O)Oc1ccc(C(=O)OCC(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H16F6O5/c1-3-9(2)12(23)27-11-6-4-10(5-7-11)13(24)26-8-14(25,15(17,18)19)16(20,21)22/h4-7,9,25H,3,8H2,1-2H3
InChIKeyHVNRHANVKMUQRS-UHFFFAOYSA-N
MW402.29 g/mol
LogP3.65
Rot. Bonds6

About [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 4-(2-methylbutanoyloxy)benzoate

[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 4-(2-methylbutanoyloxy)benzoate (PubChem CID 147854880) has the molecular formula C16H16F6O5 and a molecular weight of 402.29 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 4-(2-methylbutanoyloxy)benzoate.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 4-(2-methylbutanoyloxy)benzoate
PubChem CID147854880
Molecular FormulaC16H16F6O5
Molecular Weight402.29 g/mol
Exact Mass402.09
IUPAC Name[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 4-(2-methylbutanoyloxy)benzoate
SMILESCCC(C)C(=O)Oc1ccc(C(=O)OCC(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H16F6O5/c1-3-9(2)12(23)27-11-6-4-10(5-7-11)13(24)26-8-14(25,15(17,18)19)16(20,21)22/h4-7,9,25H,3,8H2,1-2H3
InChIKeyHVNRHANVKMUQRS-UHFFFAOYSA-N
XLogP3.65
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 6-(2-iodobutanoyloxy)naphthalene-2-carboxylate
CID 129121475
1,1,3,3,3-pentafluoro-2-[4-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonic acid
CID 118186334
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
[4-(4-carbonochloridoylphenyl)phenyl] 2-methylbutanoate
CID 139602116
[4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate
CID 70404404
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
[4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate
CID 22974655
4-(2-methylbutanoyloxy)benzenesulfonate
CID 58391899
[4-[2-(4-fluorophenyl)ethynyl]phenyl] 2-methylbutanoate
CID 22976491
phenyl 2-methylbutanoate;trimethylalumane
CID 155613755
2,2,3,3,3-pentafluoropropyl 4-decanoyloxybenzoate
CID 139777167
1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)phenoxy]sulfonylpropane-1-sulfonate
CID 123862992

Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 4-(2-methylbutanoyloxy)benzoate?
The IUPAC name of [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 4-(2-methylbutanoyloxy)benzoate (CID 147854880) is [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 4-(2-methylbutanoyloxy)benzoate.
What is the SMILES notation for [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 4-(2-methylbutanoyloxy)benzoate?
The canonical SMILES for [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 4-(2-methylbutanoyloxy)benzoate is CCC(C)C(=O)Oc1ccc(C(=O)OCC(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 4-(2-methylbutanoyloxy)benzoate?
The InChIKey is HVNRHANVKMUQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6O5/c1-3-9(2)12(23)27-11-6-4-10(5-7-11)13(24)26-8-14(25,15(17,18)19)16(20,21)22/h4-7,9,25H,3,8H2,1-2H3.
What are the key properties of [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 4-(2-methylbutanoyloxy)benzoate?
[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 4-(2-methylbutanoyloxy)benzoate has a molecular weight of 402.29 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 4-(2-methylbutanoyloxy)benzoate is sourced from PubChem (CID 147854880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).